tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate

C10H18F2N2O2 — CID 137480616

IUPACtert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1C(F)F
InChIInChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15)/t6-,7-/m0/s1
InChIKeySPVLYYWTWMUWDD-BQBZGAKWSA-N
MW236.26 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 137480616) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID137480616
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Nametert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1C(F)F
InChIInChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15)/t6-,7-/m0/s1
InChIKeySPVLYYWTWMUWDD-BQBZGAKWSA-N
XLogP1.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(4R)-4-fluoropyrrolidin-3-yl]carbamate
CID 166849692
tert-butyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 132585275
tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 134813670
tert-butyl N-[(3S,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 155905095
tert-butyl N-[[4-(difluoromethyl)pyrrolidin-3-yl]methyl]carbamate
CID 130800949
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555
tert-butyl N-(4-cyclopentylpyrrolidin-3-yl)carbamate
CID 18939323
tert-butyl N-[(3R,4R)-4-ethylpyrrolidin-3-yl]carbamate
CID 22871836
tert-butyl N-[(3R,4S)-4-ethylpyrrolidin-3-yl]carbamate
CID 22880752
tert-butyl N-(4-cyclohexylpyrrolidin-3-yl)carbamate
CID 18939351
tert-butyl N-[(3S,4R)-4-cyclohexylpyrrolidin-3-yl]carbamate
CID 129387241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate (CID 137480616) is tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNC[C@@H]1C(F)F.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is SPVLYYWTWMUWDD-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-10(2,3)16-9(15)14-7-5-13-4-6(7)8(11)12/h6-8,13H,4-5H2,1-3H3,(H,14,15)/t6-,7-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 236.26 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(difluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 137480616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).